GENERAL INFO

Title: FCa-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/404
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 48 H 62 Al 1 Cl 1 N 1 O 7
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2464.19056447 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5887 -24.3944 4.8472 24.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.9481 -544.3081 -406.5921 11.2838 -11.2011 43.7286

JOB |

Energies

Energy Value Units
SCF Done: -2464.19056447 Eh
Zero-point correction 0.990153 Eh
Thermal correction to Energy 1.050226 Eh
Thermal correction to Enthalpy 1.051170 Eh
Thermal correction to Gibbs Free Energy 0.892990 Eh
Sum of electronic and zero-point Energies -2463.200412 Eh
Sum of electronic and thermal Energies -2463.140339 Eh
Sum of electronic and thermal Enthalpies -2463.139394 Eh
Sum of electronic and thermal Free Energies -2463.297574 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1012 -24.9122 4.8869 25.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.2662 -554.7792 -407.5976 11.3303 -11.5929 39.6264

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